3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one

C14H20ClNO2 — CID 116915663

IUPAC3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C(=O)CC(C)N
InChIInChI=1S/C14H20ClNO2/c1-7(16)6-11(17)12-10(4)13(15)8(2)9(3)14(12)18-5/h7H,6,16H2,1-5H3
InChIKeyKHWJFSVJZCDRNZ-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.19
Rot. Bonds4

About 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one

3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one (PubChem CID 116915663) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one
PubChem CID116915663
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C(=O)CC(C)N
InChIInChI=1S/C14H20ClNO2/c1-7(16)6-11(17)12-10(4)13(15)8(2)9(3)14(12)18-5/h7H,6,16H2,1-5H3
InChIKeyKHWJFSVJZCDRNZ-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propan-1-one
CID 116915335
2-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropan-1-one
CID 116915424
5-chloro-2-methoxy-N',3,4,6-tetramethylbenzenecarboximidamide
CID 116827842
2-amino-1-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)ethanone
CID 117115546
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116915587
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
2-amino-2-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol
CID 116830570
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
1-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propan-2-one
CID 115234523
(2R)-2-amino-2-(3,5-dichloro-2-methoxy-4,6-dimethylphenyl)ethanol
CID 66515838
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
CID 116829936

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one?
The IUPAC name of 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one (CID 116915663) is 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one?
The canonical SMILES for 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one is COc1c(C)c(C)c(Cl)c(C)c1C(=O)CC(C)N.
What is the InChIKey of 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one?
The InChIKey is KHWJFSVJZCDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-7(16)6-11(17)12-10(4)13(15)8(2)9(3)14(12)18-5/h7H,6,16H2,1-5H3.
What are the key properties of 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one?
3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one has a molecular weight of 269.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)butan-1-one is sourced from PubChem (CID 116915663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).